144 related articles for article (PubMed ID: 22276645)
1. VBEFP: a valence bond approach that incorporates effective fragment potential method.
Ying F; Chang X; Su P; Wu W
J Phys Chem A; 2012 Feb; 116(7):1846-53. PubMed ID: 22276645
[TBL] [Abstract][Full Text] [Related]
2. An improved multistate empirical valence bond model for aqueous proton solvation and transport.
Wu Y; Chen H; Wang F; Paesani F; Voth GA
J Phys Chem B; 2008 Jan; 112(2):467-82. PubMed ID: 17999484
[TBL] [Abstract][Full Text] [Related]
3. Novel analysis of cation solvation using a graph theoretic approach.
Mooney BL; Corrales LR; Clark AE
J Phys Chem B; 2012 Apr; 116(14):4263-75. PubMed ID: 22417120
[TBL] [Abstract][Full Text] [Related]
4. Spectroscopically determined force field for water dimer: physically enhanced treatment of hydrogen bonding in molecular mechanics energy functions.
Mannfors B; Palmo K; Krimm S
J Phys Chem A; 2008 Dec; 112(49):12667-78. PubMed ID: 19012387
[TBL] [Abstract][Full Text] [Related]
5. Fragment Molecular Orbital method-based Molecular Dynamics (FMO-MD) as a simulator for chemical reactions in explicit solvation.
Komeiji Y; Ishikawa T; Mochizuki Y; Yamataka H; Nakano T
J Comput Chem; 2009 Jan; 30(1):40-50. PubMed ID: 18504778
[TBL] [Abstract][Full Text] [Related]
6. A structure-based analysis of the vibrational spectra of nitrosyl ligands in transition-metal coordination complexes and clusters.
De La Cruz C; Sheppard N
Spectrochim Acta A Mol Biomol Spectrosc; 2011 Jan; 78(1):7-28. PubMed ID: 21123107
[TBL] [Abstract][Full Text] [Related]
7. Cooperative effect of solvent in the neutral hydration of ketenimine: an ab initio study using the hybrid cluster/continuum model.
Sun XM; Wei XG; Wu XP; Ren Y; Wong NB; Li WK
J Phys Chem A; 2010 Jan; 114(1):595-602. PubMed ID: 20000561
[TBL] [Abstract][Full Text] [Related]
8. The curious case of the hydrated proton.
Knight C; Voth GA
Acc Chem Res; 2012 Jan; 45(1):101-9. PubMed ID: 21859071
[TBL] [Abstract][Full Text] [Related]
9. Infrared spectroscopy of Cu+(H2O)(n) and Ag+(H2O)(n): coordination and solvation of noble-metal ions.
Iino T; Ohashi K; Inoue K; Judai K; Nishi N; Sekiya H
J Chem Phys; 2007 May; 126(19):194302. PubMed ID: 17523799
[TBL] [Abstract][Full Text] [Related]
10. DFT-UX3LYP studies on the coordination chemistry of Ni2+. Part 1: Six coordinate [Ni(NH3)n(H2O)(6-n)]2+ complexes.
Varadwaj PR; Cukrowski I; Marques HM
J Phys Chem A; 2008 Oct; 112(42):10657-66. PubMed ID: 18823109
[TBL] [Abstract][Full Text] [Related]
11. Density embedded VB/MM: a hybrid ab initio VB/MM with electrostatic embedding.
Sharir-Ivry A; Crown HA; Wu W; Shurki A
J Phys Chem A; 2008 Mar; 112(11):2489-96. PubMed ID: 18293950
[TBL] [Abstract][Full Text] [Related]
12. Ligand exchange reaction involving Ru(III) compounds in aqueous solution: a hybrid quantum mechanical/effective fragment potential study.
Aguilar CM; Rocha WR
J Phys Chem B; 2011 Mar; 115(9):2030-7. PubMed ID: 21322626
[TBL] [Abstract][Full Text] [Related]
13. Ab initio studies on the mechanism of the size-dependent hydrogen-loss reaction in Mg+(H2O)n.
Siu CK; Liu ZF
Chemistry; 2002 Jul; 8(14):3177-86. PubMed ID: 12203347
[TBL] [Abstract][Full Text] [Related]
14. A combined effective fragment potential-fragment molecular orbital method. I. The energy expression and initial applications.
Nagata T; Fedorov DG; Kitaura K; Gordon MS
J Chem Phys; 2009 Jul; 131(2):024101. PubMed ID: 19603964
[TBL] [Abstract][Full Text] [Related]
15. Structure of large nitrate-water clusters at ambient temperatures: simulations with effective fragment potentials and force fields with implications for atmospheric chemistry.
Miller Y; Thomas JL; Kemp DD; Finlayson-Pitts BJ; Gordon MS; Tobias DJ; Gerber RB
J Phys Chem A; 2009 Nov; 113(46):12805-14. PubMed ID: 19817362
[TBL] [Abstract][Full Text] [Related]
16. Valence bond approach of metal-ligand bonding in the Dewar-Chatt-Duncanson model.
Linares M; Braida B; Humbel S
Inorg Chem; 2007 Dec; 46(26):11390-6. PubMed ID: 18044956
[TBL] [Abstract][Full Text] [Related]
17. Flexible effective fragment QM/MM method: validation through the challenging tests.
Nemukhin AV; Grigorenko BL; Topol IA; Burt SK
J Comput Chem; 2003 Sep; 24(12):1410-20. PubMed ID: 12868106
[TBL] [Abstract][Full Text] [Related]
18. Ab initio and empirical model MD simulation studies of solvent effects on the properties of N-methylacetamide along a cis-trans isomerization pathway.
Mantz YA; Gerard H; Iftimie R; Martyna GJ
J Phys Chem B; 2006 Jul; 110(27):13523-38. PubMed ID: 16821879
[TBL] [Abstract][Full Text] [Related]
19. Ab initio QM/MM simulation of Ag+ in 18.6% aqueous ammonia solution: structure and dynamics investigations.
Armunanto R; Schwenk CF; Rode BM
J Phys Chem A; 2005 May; 109(20):4437-41. PubMed ID: 16833778
[TBL] [Abstract][Full Text] [Related]
20. Two-way effects between hydrogen bond and intramolecular resonance effect: an ab initio study on complexes of formamide and its derivatives with water.
Liu T; Li H; Huang MB; Duan Y; Wang ZX
J Phys Chem A; 2008 Jun; 112(24):5436-47. PubMed ID: 18503289
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]